1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol

C12H17F2NO2 — CID 114128615

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol
SMILESOC1CCCc2c1ccn2CCOCC(F)F
InChIInChI=1S/C12H17F2NO2/c13-12(14)8-17-7-6-15-5-4-9-10(15)2-1-3-11(9)16/h4-5,11-12,16H,1-3,6-8H2
InChIKeyUSWZLQRYBBTCJL-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.14
Rot. Bonds5

About 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol

1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol (PubChem CID 114128615) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol
PubChem CID114128615
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol
SMILESOC1CCCc2c1ccn2CCOCC(F)F
InChIInChI=1S/C12H17F2NO2/c13-12(14)8-17-7-6-15-5-4-9-10(15)2-1-3-11(9)16/h4-5,11-12,16H,1-3,6-8H2
InChIKeyUSWZLQRYBBTCJL-UHFFFAOYSA-N
XLogP2.14
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol (CID 114128615) is 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol is OC1CCCc2c1ccn2CCOCC(F)F.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol?
The InChIKey is USWZLQRYBBTCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c13-12(14)8-17-7-6-15-5-4-9-10(15)2-1-3-11(9)16/h4-5,11-12,16H,1-3,6-8H2.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol?
1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol has a molecular weight of 245.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-4,5,6,7-tetrahydroindol-4-ol is sourced from PubChem (CID 114128615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).